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Issue 46, 2010
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Titania-water interactions: a review of theoretical studies

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The interaction between water (H2O) and titanium dioxide (TiO2) has a central role in many environment- and energy-related applications, such as the photodecomposition of organic pollutants, solar cells, and solar-hydrogen production. The importance of these applications has motivated strong interest and intensive experimental and theoretical studies of H2O adsorption on TiO2 surfaces for decades. This review attempts to summarize the major theoretical outcomes on this topic in the last twenty years, ranging from low coverages of adsorbed water molecules up to water multilayers on various TiO2 surfaces. Theoretical/computational methods as well as structural models are discussed and a detailed comparison of the results from various computational settings is presented. The interaction of water with photoexcited TiO2 surfaces is a challenging but very interesting subject for future studies.

Graphical abstract: Titania-water interactions: a review of theoretical studies

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The article was received on 17 May 2010, accepted on 29 Jun 2010 and first published on 09 Aug 2010

Article type: Feature Article
DOI: 10.1039/C0JM01491E
J. Mater. Chem., 2010,20, 10319-10334

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    Titania-water interactions: a review of theoretical studies

    C. Sun, L. Liu, A. Selloni, G. Q. (. Lu and S. C. Smith, J. Mater. Chem., 2010, 20, 10319
    DOI: 10.1039/C0JM01491E

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